MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-y+1/2,-x+1/2,-z+1/2,+1	{ 2_1-10 \| 1/2 1/2 1/2 }
3	-y+1/2,-x+1/2,z+1/2,+1	{ m₁₁₀ \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	y+1/2,x+1/2,-z+1/2,-1	{ 2'₁₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	y+1/2,x+1/2,z+1/2,-1	{ m'_1-10 \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,-z,+1	2_1-10
3	-y,-x,z,+1	m₁₁₀
4	x,y,-z,+1	m₀₀₁
5	y,x,-z,-1	2'₁₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Sb1_1	Sb	0.66736	0.67985	0.00000	4
Sb1_2	Sb	0.32015	0.66736	0.50000	4
O1_1	O	0.63280	0.90080	0.00000	4
O1_2	O	0.09920	0.63280	0.50000	4
O2_1	O	0.32210	0.82210	0.25000	4
O2_2	O	0.17790	0.32210	0.75000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,-m_x,0	3.11000	-3.11000	0.00000
2	0.00000	0.50000	0.75000	-m_x,m_x,0	-3.11000	3.11000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.75000	m_x,-m_x,0	-3.11000	3.11000	0.00000
2	0.50000	0.00000	0.25000	-m_x,m_x,0	3.11000	-3.11000	0.00000

Atom	x	y	z
1	0.66736	0.67985	0.00000
2	0.82015	0.83264	0.50000
3	0.17985	0.16736	0.50000
4	0.33264	0.32015	0.00000

Atom	x	y	z
1	0.32015	0.66736	0.50000
2	0.83264	0.17985	0.00000
3	0.16736	0.82015	0.00000
4	0.67985	0.33264	0.50000

Atom	x	y	z
1	0.63280	0.90080	0.00000
2	0.59920	0.86720	0.50000
3	0.40080	0.13280	0.50000
4	0.36720	0.09920	0.00000

Atom	x	y	z
1	0.09920	0.63280	0.50000
2	0.86720	0.40080	0.00000
3	0.13280	0.59920	0.00000
4	0.90080	0.36720	0.50000

Atom	x	y	z
1	0.32210	0.82210	0.25000
2	0.67790	0.17790	0.25000
3	0.67790	0.17790	0.75000
4	0.32210	0.82210	0.75000

Atom	x	y	z
1	0.17790	0.32210	0.75000
2	0.17790	0.32210	0.25000
3	0.82210	0.67790	0.75000
4	0.82210	0.67790	0.25000

Reference: Arkadeb Pal, C. W. Wang, T. W. Yen, G. R. Blake, Sk. Soyeb Ali, S. K. Panda, S. Kamba, Y. H. Chang, H. S. Kunwar, Y. C. Lai, Y. C. Chuang, V. Sathe, G. Senthil Murugan, 8 R. Sankar, 8 S. Giri, H. D. Yang, PHYSICAL REVIEW B (2025) 111 174453
DOI: 10.1103/PhysRevB.111.174453
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4₂/mbc (#135)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 52 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
8.70880 8.70880 5.99710 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cc'cm (#66.493) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,a+b,c;1/2,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.00000	0.50000	0.25000	2	m_x,-m_x,0	3.11	-3.11	0.0	4.40
Mn1_2	Mn	0.50000	0.00000	0.75000	2	m_x,-m_x,0	-3.11	3.11	0.0	4.40

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,-m_x,0	3.11000	-3.11000	0.00000
2	0.00000	0.50000	0.75000	-m_x,m_x,0	-3.11000	3.11000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.75000	m_x,-m_x,0	-3.11000	3.11000	0.00000
2	0.50000	0.00000	0.25000	-m_x,m_x,0	3.11000	-3.11000	0.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5-	2	2	special	primary	2

Comments:

NPD
collinear structure
The direction of the spins on the xy plane is undetermined. A direction with maximal MSG is taken arbtrarily.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

MnSb2O4 (#0.1111)

MnSb₂O₄ (#0.1111)